[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H94NO9P — CID 156995126

About [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156995126) has the molecular formula C50H94NO9P and a molecular weight of 884.27 g/mol. Its IUPAC name is [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156995126
• Molecular Formula: C50H94NO9P
• Molecular Weight: 884.27 g/mol
• Exact Mass: 883.67
• IUPAC Name: [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H94NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-38-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-37-34-30-32-36-40-47(52)39-35-31-28-13-11-9-7-2/h9,11,28,31,35,39,47-48,52H,6-8,10,12-27,29-30,32-34,36-38,40-46H2,1-5H3/b11-9+,31-28+,39-35+/t47?,48-/m1/s1
• InChIKey: XGROQLURKGGLGX-DKLRGHEWSA-N
• XLogP: 12.81
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.27
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156995126) is [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XGROQLURKGGLGX-DKLRGHEWSA-N. The full InChI is InChI=1S/C50H94NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-38-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-37-34-30-32-36-40-47(52)39-35-31-28-13-11-9-7-2/h9,11,28,31,35,39,47-48,52H,6-8,10,12-27,29-30,32-34,36-38,40-46H2,1-5H3/b11-9+,31-28+,39-35+/t47?,48-/m1/s1.

What are the key properties of [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 884.27 g/mol, XLogP of 12.81, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156995126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).